@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444064 47 49 1 SMALL USER_CHARGES @ATOM 1 N1 28.8954 -3.8663 0.6144 N.2 1 noname -0.2350 2 C1 28.8344 -5.1853 0.3504 C.2 1 noname 0.0861 3 C2 29.8753 -3.2863 1.3504 C.2 1 noname 0.0599 4 N2 29.8063 -5.9772 0.8434 N.2 1 noname -0.2596 5 N3 27.8383 -5.7102 -0.3914 N.3 1 noname -0.0692 6 N4 29.7783 -1.9413 1.5714 N.3 1 noname 0.0035 7 C3 30.9232 -4.0902 1.8794 C.2 1 noname -0.0070 8 C4 30.8212 -5.4712 1.5794 C.2 1 noname 0.0293 9 C5 26.8173 -4.9262 -0.9984 C.3 1 noname 0.0029 10 C6 28.7713 -1.1273 1.1514 C.2 1 noname -0.0634 11 C7 32.0091 -3.5692 2.6604 C.2 1 noname 0.0187 12 C8 25.8723 -4.2802 0.0305 C.3 1 noname -0.0404 13 C9 28.2013 -0.2463 2.0895 C.2 1 noname -0.0598 14 C10 28.2962 -1.1163 -0.1773 C.2 1 noname -0.0598 15 N5 32.0841 -2.2332 2.9144 N.2 1 noname -0.2423 16 C11 33.0470 -4.3681 3.2054 C.2 1 noname -0.0142 17 C12 24.8333 -3.3992 -0.6793 C.3 1 noname -0.0549 18 C13 27.1483 0.6086 1.7175 C.2 1 noname -0.0703 19 C14 27.2412 -0.2653 -0.5503 C.2 1 noname -0.0703 20 C15 33.0570 -1.6232 3.6345 C.2 1 noname 0.0003 21 C16 34.0760 -3.7791 3.9574 C.2 1 noname -0.0378 22 C17 23.9764 -2.6461 0.3456 C.3 1 noname -0.0653 23 C18 26.6632 0.5956 0.3986 C.2 1 noname -0.0573 24 C19 34.0889 -2.3961 4.1795 C.2 1 noname -0.0287 25 N6 25.6513 1.4037 0.0446 N.3 1 noname -0.1601 26 H1 27.8473 -6.6651 -0.5544 H 1 noname 0.1312 27 H2 30.4432 -1.5343 2.1404 H 1 noname 0.1357 28 H3 31.5181 -6.1331 1.9135 H 1 noname 0.0848 29 H4 26.2293 -5.5771 -1.6463 H 1 noname 0.0433 30 H5 27.2743 -4.1472 -1.6133 H 1 noname 0.0433 31 H6 25.3623 -5.0611 0.5956 H 1 noname 0.0279 32 H7 26.4403 -3.6571 0.7215 H 1 noname 0.0279 33 H8 28.5432 -0.2323 3.0514 H 1 noname 0.0639 34 H9 28.7112 -1.7342 -0.8753 H 1 noname 0.0639 35 H10 33.0730 -5.3760 3.0675 H 1 noname 0.0645 36 H11 25.3453 -2.6731 -1.3112 H 1 noname 0.0264 37 H12 24.1893 -4.0231 -1.3002 H 1 noname 0.0264 38 H13 26.7373 1.2346 2.4105 H 1 noname 0.0639 39 H14 26.8982 -0.2772 -1.5112 H 1 noname 0.0639 40 H15 33.0359 -0.6132 3.7785 H 1 noname 0.0839 41 H16 34.8179 -4.3620 4.3454 H 1 noname 0.0623 42 H17 23.2414 -2.0351 -0.1772 H 1 noname 0.0230 43 H18 23.4614 -3.3581 0.9906 H 1 noname 0.0230 44 H19 24.6133 -2.0001 0.9526 H 1 noname 0.0230 45 H20 34.8328 -1.9621 4.7245 H 1 noname 0.0638 46 H21 25.3172 1.3927 -0.8662 H 1 noname 0.1242 47 H22 25.2542 1.9997 0.6987 H 1 noname 0.1242 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 2 8 5 9 1 9 5 26 1 10 6 10 1 11 6 27 1 12 7 11 1 13 7 8 1 14 8 28 1 15 9 12 1 16 9 29 1 17 9 30 1 18 10 13 2 19 10 14 1 20 11 15 2 21 11 16 1 22 12 17 1 23 12 31 1 24 12 32 1 25 13 18 1 26 13 33 1 27 14 19 2 28 14 34 1 29 15 20 1 30 16 21 2 31 16 35 1 32 17 22 1 33 17 36 1 34 17 37 1 35 18 23 2 36 18 38 1 37 19 23 1 38 19 39 1 39 20 24 2 40 20 40 1 41 21 24 1 42 21 41 1 43 22 42 1 44 22 43 1 45 22 44 1 46 23 25 1 47 24 45 1 48 25 46 1 49 25 47 1 @SUBSTRUCTURE 1 noname 1